Computational Chemistry | Science Trove

Computational Chemistry (First Edition)  

H. Grant Guy and Richards W. Graham
Published in Print:30 March 1995 Published Online:31 August 2023
ISBN:9780198557401
Publisher:Oxford University Press

Abstract

Computational Chemistry starts by arguing that the uses of computers in chemistry are many and varied. This ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text introduces the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research. The text describes the various computational techniques available and explains how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction. An introductory chapter outlines the hardware and software available, and looks at some applications and developments. Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design. Whilst emphasizing the use of computers to model biological systems, the chapters explain how the methods can be applied to a whole range of chemical problems.

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